2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde

C12H8F3NO2 — CID 91690166

IUPAC2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1C(=O)C(F)(F)F
InChIInChI=1S/C12H8F3NO2/c1-7-9(6-17)8-4-2-3-5-10(8)16(7)11(18)12(13,14)15/h2-6H,1H3
InChIKeyKBTTUEYUQGYVAN-UHFFFAOYSA-N
MW255.19 g/mol
LogP2.96
Rot. Bonds1

About 2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde

2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde (PubChem CID 91690166) has the molecular formula C12H8F3NO2 and a molecular weight of 255.19 g/mol. Its IUPAC name is 2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde.

Molecular Properties

Compound Name2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde
PubChem CID91690166
Molecular FormulaC12H8F3NO2
Molecular Weight255.19 g/mol
Exact Mass255.05
IUPAC Name2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde
SMILESCc1c(C=O)c2ccccc2n1C(=O)C(F)(F)F
InChIInChI=1S/C12H8F3NO2/c1-7-9(6-17)8-4-2-3-5-10(8)16(7)11(18)12(13,14)15/h2-6H,1H3
InChIKeyKBTTUEYUQGYVAN-UHFFFAOYSA-N
XLogP2.96
TPSA39.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.19
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde?
The IUPAC name of 2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde (CID 91690166) is 2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde.
What is the SMILES notation for 2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde?
The canonical SMILES for 2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde is Cc1c(C=O)c2ccccc2n1C(=O)C(F)(F)F.
What is the InChIKey of 2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde?
The InChIKey is KBTTUEYUQGYVAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8F3NO2/c1-7-9(6-17)8-4-2-3-5-10(8)16(7)11(18)12(13,14)15/h2-6H,1H3.
What are the key properties of 2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde?
2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde has a molecular weight of 255.19 g/mol, XLogP of 2.96, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(2,2,2-trifluoroacetyl)indole-3-carbaldehyde is sourced from PubChem (CID 91690166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).